REMARK Name = BDB052322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.871 1.927 1.191 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.395 1.360 0.948 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.119 1.882 -0.116 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -2.306 1.210 -0.191 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -3.019 1.423 -0.871 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -2.381 0.237 0.784 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -0.754 2.872 -0.951 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 0.470 3.374 -0.674 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -1.198 0.323 1.505 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.306 2.955 0.351 0.00 0.00 +0.029 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.540 -0.643 0.947 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -4.319 -1.028 -0.154 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -5.441 -1.861 0.001 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -5.775 -2.320 1.281 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -5.003 -1.952 2.382 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.893 -1.121 2.215 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 C LIG 1 -6.263 -2.265 -1.205 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -6.829 -1.116 -1.930 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -7.448 -1.529 -3.208 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -8.976 -1.674 -3.131 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -9.640 -0.464 -2.747 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -8.817 0.401 -1.950 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -7.804 -0.374 -1.096 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 1 27 ATOM 24 N LIG 1 2.383 1.022 4.304 0.00 0.00 -0.271 N ATOM 25 N LIG 1 3.424 0.657 3.540 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 3.022 0.896 2.279 0.00 0.00 +0.100 A ATOM 27 C LIG 1 1.697 1.435 2.270 0.00 0.00 +0.028 A ATOM 28 C LIG 1 1.325 1.500 3.595 0.00 0.00 +0.117 A BRANCH 26 29 ATOM 29 C LIG 1 3.906 0.612 1.147 0.00 0.00 +0.003 A ATOM 30 C LIG 1 3.408 0.074 -0.045 0.00 0.00 +0.012 A ATOM 31 C LIG 1 4.264 -0.178 -1.123 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.632 0.103 -1.031 0.00 0.00 +0.035 A ATOM 33 C LIG 1 6.135 0.616 0.165 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.279 0.868 1.244 0.00 0.00 +0.012 A BRANCH 32 35 ATOM 35 N LIG 1 6.432 -0.192 -2.153 0.00 0.00 -0.269 N ATOM 36 H LIG 1 5.942 -0.520 -2.970 0.00 0.00 +0.156 HD ATOM 37 C LIG 1 7.727 0.215 -2.385 0.00 0.00 +0.306 C ATOM 38 N LIG 1 8.320 -0.395 -3.498 0.00 0.00 -0.291 N ATOM 39 C LIG 1 7.989 -1.743 -3.941 0.00 0.00 +0.133 C ATOM 40 C LIG 1 9.655 0.061 -3.850 0.00 0.00 +0.133 C ATOM 41 O LIG 1 8.325 1.055 -1.718 0.00 0.00 -0.252 OA ENDBRANCH 32 35 ENDBRANCH 26 29 BRANCH 24 43 ATOM 42 C LIG 1 3.184 2.078 6.380 0.00 0.00 +0.029 C ATOM 43 C LIG 1 2.474 0.896 5.746 0.00 0.00 +0.140 C ENDBRANCH 24 43 ENDBRANCH 1 27 TORSDOF 7